Crystallography Open Database

Information card for entry 1506326

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Structure parameters

Formula	C9 H17 Cl N2
Calculated formula	C9 H17 Cl N2
SMILES	[Cl-].n1(c([n+](cc1)C)C)CCCC
Title of publication	Ionic liquids as advantageous solvents for headspace gas chromatography of compounds with low vapor pressure.
Authors of publication	Andre, M.; Loidl, J.; Laus, G.; Schottenberger, H.; Bentivoglio, G.; Wurst, K.; Ongania, K.-H.
Journal of publication	Analytical chemistry
Year of publication	2005
Journal volume	77
Journal issue	2
Pages of publication	702 - 705
a	28.3013 ± 0.0003 Å
b	28.3013 ± 0.0004 Å
c	7.1646 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	4969.8 ± 0.4 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506326.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506326.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506326.cif
49995	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506326 via cif-deposit CGI script.	1506326.cif